| Reaction Details |
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 | Report a problem with these data |
| Target | Thymidylate synthase |
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| Ligand | BDBM50014494 |
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| Substrate/Competitor | n/a |
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| Meas. Tech. | ChEMBL_628669 (CHEMBL1106435) |
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| IC50 | 58±n/a nM |
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| Citation |  Srivastava, V; Gupta, SP; Siddiqi, MI; Mishra, BN 3D-QSAR studies on quinazoline antifolate thymidylate synthase inhibitors by CoMFA and CoMSIA models. Eur J Med Chem45:1560-71 (2010) [PubMed] Article |
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| More Info.: | Get all data from this article, Assay Method |
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| Thymidylate synthase |
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| Name: | Thymidylate synthase |
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| Synonyms: | TS | TSase | TYMS | TYSY_HUMAN | Thymidylate synthase (TS) | Thymidylate synthase/GAR transformylase/AICAR transformylase |
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| Type: | Enzyme |
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| Mol. Mass.: | 35718.07 |
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| Organism: | Homo sapiens (Human) |
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| Description: | n/a |
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| Residue: | 313 |
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| Sequence: | MPVAGSELPRRPLPPAAQERDAEPRPPHGELQYLGQIQHILRCGVRKDDRTGTGTLSVFG
MQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDS
LGFSTREEGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMC
AWNPRDLPLMALPPCHALCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHI
TGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEG
YNPHPTIKMEMAV
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| BDBM50014494 |
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| n/a |
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| Name | BDBM50014494 |
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| Synonyms: | (S)-2-(2-fluoro-4-(((4-oxo-3,4-dihydroquinazolin-6-yl)methyl)(prop-2-ynyl)amino)benzamido)pentanedioic acid | 2-{2-Fluoro-4-[(4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-pentanedioic acid | CHEMBL420280 |
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| Type | Small organic molecule |
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| Emp. Form. | C24H21FN4O6 |
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| Mol. Mass. | 480.4451 |
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| SMILES | OC(=O)CC[C@H](NC(=O)c1ccc(cc1F)N(CC#C)Cc1ccc2nc[nH]c(=O)c2c1)C(O)=O |
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| Structure | 
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